(2S)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide

C32H38N4O5 — CID 58763267

About (2S)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 58763267) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide
• PubChem CID: 58763267
• Molecular Formula: C32H38N4O5
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.28
• IUPAC Name: (2S)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide
• SMILES: CCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1cccc(OCc2ccccc2)n1
• InChI: InChI=1S/C32H38N4O5/c1-2-3-16-27(21-35(24-37)41-23-26-14-8-5-9-15-26)32(39)36-20-11-17-28(36)31(38)34-29-18-10-19-30(33-29)40-22-25-12-6-4-7-13-25/h4-10,12-15,18-19,24,27-28H,2-3,11,16-17,20-23H2,1H3,(H,33,34,38)/t27-,28+/m1/s1
• InChIKey: UEBGILFNKDSWFS-IZLXSDGUSA-N
• XLogP: 4.99
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide (CID 58763267) is (2S)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide is CCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1cccc(OCc2ccccc2)n1.

What is the InChIKey of (2S)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide?

The InChIKey is UEBGILFNKDSWFS-IZLXSDGUSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-2-3-16-27(21-35(24-37)41-23-26-14-8-5-9-15-26)32(39)36-20-11-17-28(36)31(38)34-29-18-10-19-30(33-29)40-22-25-12-6-4-7-13-25/h4-10,12-15,18-19,24,27-28H,2-3,11,16-17,20-23H2,1H3,(H,33,34,38)/t27-,28+/m1/s1.

What are the key properties of (2S)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide?

(2S)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 4.99, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58763267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).